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Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
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Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.
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Related Experiment Video

Updated: May 17, 2026

Creating Objects and Object Categories for Studying Perception and Perceptual Learning
14:38

Creating Objects and Object Categories for Studying Perception and Perceptual Learning

Published on: November 2, 2012

A rule-based algorithm for automatic bond type perception.

Qian Zhang1, Wei Zhang, Youyong Li

  • 1Institute of Functional Nano & Soft Materials (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China. tjhou@suda.edu.cn.

Journal of Cheminformatics
|November 2, 2012
PubMed
Summary
This summary is machine-generated.

This study presents an automated algorithm for assigning chemical connectivity and bond orders in organic molecules using only 3D coordinates and element identities. The method accurately determines bonds, crucial for reliable force field simulations.

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Last Updated: May 17, 2026

Creating Objects and Object Categories for Studying Perception and Perceptual Learning
14:38

Creating Objects and Object Categories for Studying Perception and Perceptual Learning

Published on: November 2, 2012

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Chemical Informatics

Background:

  • Accurate characterization of chemical structures is vital for force field-based simulations.
  • Existing methods for assigning bond orders have limitations.
  • Automated assignment of bond orders simplifies and improves the accuracy of molecular structure analysis.

Purpose of the Study:

  • To develop an automated algorithm for assigning chemical connectivity and bond orders for organic molecules.
  • To provide a method that relies solely on 3D coordinates and element identities, irrespective of hydrogen atoms.
  • To enhance the reliability of molecular structure characterization in computational chemistry.

Main Methods:

  • The algorithm employs a rule-based approach, integrating hard rules, length rules, and conjugation rules.
  • Hard rules apply fundamental chemical principles to determine bond orders.
  • Length rules utilize predefined atomic distances for different bond types, while conjugation rules incorporate bond angles and structural patterns.

Main Results:

  • The algorithm was evaluated on three diverse datasets, demonstrating robust performance.
  • High accuracy in predicting bond orders was achieved across all tested datasets.
  • The method successfully assigns connectivity and bond orders without requiring explicit hydrogen atom information.

Conclusions:

  • The developed algorithm offers an effective and accurate solution for automated bond order assignment in organic molecules.
  • This method is valuable for improving the quality of input structures for molecular simulations.
  • Future work will focus on addressing limitations and expanding the algorithm's capabilities.